1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one

C27H25ClF2N4O2 — CID 57406361

IUPAC1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cnc(-c2ccnc(C(C)(C)C)n2)cc1-n1c(C)cc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C27H25ClF2N4O2/c1-15-13-32-21(20-8-9-31-26(33-20)27(3,4)5)12-22(15)34-16(2)10-23(24(28)25(34)35)36-14-17-6-7-18(29)11-19(17)30/h6-13H,14H2,1-5H3
InChIKeyRAVOJDKMDLUTLW-UHFFFAOYSA-N
MW510.97 g/mol
LogP6.11
Rot. Bonds5

About 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one

1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one (PubChem CID 57406361) has the molecular formula C27H25ClF2N4O2 and a molecular weight of 510.97 g/mol. Its IUPAC name is 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
PubChem CID57406361
Molecular FormulaC27H25ClF2N4O2
Molecular Weight510.97 g/mol
Exact Mass510.16
IUPAC Name1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cnc(-c2ccnc(C(C)(C)C)n2)cc1-n1c(C)cc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C27H25ClF2N4O2/c1-15-13-32-21(20-8-9-31-26(33-20)27(3,4)5)12-22(15)34-16(2)10-23(24(28)25(34)35)36-14-17-6-7-18(29)11-19(17)30/h6-13H,14H2,1-5H3
InChIKeyRAVOJDKMDLUTLW-UHFFFAOYSA-N
XLogP6.11
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.97
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
The IUPAC name of 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one (CID 57406361) is 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one.
What is the SMILES notation for 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
The canonical SMILES for 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one is Cc1cnc(-c2ccnc(C(C)(C)C)n2)cc1-n1c(C)cc(OCc2ccc(F)cc2F)c(Cl)c1=O.
What is the InChIKey of 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
The InChIKey is RAVOJDKMDLUTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N4O2/c1-15-13-32-21(20-8-9-31-26(33-20)27(3,4)5)12-22(15)34-16(2)10-23(24(28)25(34)35)36-14-17-6-7-18(29)11-19(17)30/h6-13H,14H2,1-5H3.
What are the key properties of 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one has a molecular weight of 510.97 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 57406361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).